ID: ALA234747

Max Phase: Preclinical

Molecular Formula: C36H23Cl3N2O5

Molecular Weight: 669.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cccc(NC(=O)c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3-c3ccc(-c4ccccc4)cc3)cc2Cl)c1

Standard InChI:  InChI=1S/C36H23Cl3N2O5/c37-29-10-5-11-30(38)32(29)33-28(34(46-41-33)23-14-12-22(13-15-23)21-6-2-1-3-7-21)20-45-26-16-17-27(31(39)19-26)35(42)40-25-9-4-8-24(18-25)36(43)44/h1-19H,20H2,(H,40,42)(H,43,44)

Standard InChI Key:  MTKXOBLNUXRWGQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 669.95

Molecular Weight (Monoisotopic): 668.0673

AlogP: 10.17

#Rotatable Bonds: 9

Polar Surface Area: 101.66

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.92

CX Basic pKa:

CX LogP: 9.71

CX LogD: 6.51

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.16

Np Likeness Score: -1.04

References

1. Kainuma M, Makishima M, Hashimoto Y, Miyachi H..  (2007)  Design, synthesis, and evaluation of non-steroidal farnesoid X receptor (FXR) antagonist.,  15  (7): [PMID:17292610] [10.1016/j.bmc.2007.01.046]

2. Xu Y..  (2016)  Recent Progress on Bile Acid Receptor Modulators for Treatment of Metabolic Diseases.,  59  (14): [PMID:26878262] [10.1021/acs.jmedchem.5b00342]

Source

Source(1):

• Scientific Literature